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5132-66-1 molecular structure
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(2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid

ChemBase ID: 305851
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC/C=C(/C(=O)O)\CO)C)C)C3)(C)C
Canonical SMILES:
OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)/C(=O)O
InChI:
InChI=1S/C30H46O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey:
VEPCBVRKVVOSDM-KCHVJCDVSA-N

Cite this record

CBID:305851 http://www.chembase.cn/molecule-305851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid
IUPAC Traditional name
(2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid
Synonyms
27-Hydroxymangiferonic acid
CAS Number
5132-66-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02479
Data Source Data ID Price
BioBioPha
BBP02479 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5504613  H Acceptors
H Donor LogD (pH = 5.5) 5.0274835 
LogD (pH = 7.4) 3.2543724  Log P 6.0221114 
Molar Refractivity 134.7028 cm3 Polarizability 53.29785 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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